Welcome to phaseshifts’s documentation!

Contents:

• 1. Introduction
  • 1.1. Barbieri/Van Hove backend
  • 1.2. EEASiSSS backend
    • 1.2.1. About the code
• 2. Installing the phaseshifts package
  • 2.1. TDLR;
  • 2.2. Details
  • 2.3. Build distributions
• 3. Running
  • 3.1. Browser-Based Calculator
    • 3.1.1. Features
    • 3.1.2. Usage
    • 3.1.3. Running Locally
    • 3.1.4. Building from Source
• 4. Input and Output Reference
  • 4.1. Overview
  • 4.2. Inputs
    • 4.2.1. Command-line inputs (phsh.py)
    • 4.2.2. Input file inventory (Barbieri/Van Hove)
  • 4.3. Outputs
    • 4.3.1. Primary outputs
    • 4.3.2. Intermediate outputs
  • 4.4. See Also
• 5. Browser Calculator
  • 5.1. Interactive Phase Shift Calculator
  • 5.2. Features
  • 5.3. Supported Elements
  • 5.4. Output Formats
  • 5.5. Command-Line Alternative
  • 5.6. Technical Details
  • 5.7. Virtual Filesystem Contract
  • 5.8. See Also
• 6. Contributing to the phaseshifts project
  • 6.1. Quick Links
  • 6.2. Code of Conduct
  • 6.3. Getting Started
    • 6.3.1. Issues
    • 6.3.2. Pull Requests
  • 6.4. Contribution Requirements
  • 6.5. Getting Help
• 7. Contributor Covenant Code of Conduct
  • 7.1. Our Pledge
  • 7.2. Our Standards
  • 7.3. Enforcement Responsibilities
  • 7.4. Scope
  • 7.5. Enforcement
  • 7.6. Enforcement Guidelines
    • 7.6.1. 1. Correction
    • 7.6.2. 2. Warning
    • 7.6.3. 3. Temporary Ban
    • 7.6.4. 4. Permanent Ban
  • 7.7. Attribution
• 8. Contact
• 9. Acknowledgements
  • 9.1. Thanks
• 10. Scripts
  • 10.1. phsh.py
    • 10.1.1. Command line usage
    • 10.1.2. CLEED compatibility
• 11. phaseshifts API
  • 11.1. Package Contents
  • 11.2. Subpackages
  • 11.3. Submodules
    • 11.3.1. phaseshifts.atorb
    • 11.3.2. phaseshifts.conphas
    • 11.3.3. phaseshifts.elements
    • 11.3.4. phaseshifts.leed
    • 11.3.5. phaseshifts.model
    • 11.3.6. phaseshifts.phsh
• 12. phshift2007 Porting Notes
  • 12.1. Compiler Notes
  • 12.2. Compiler Test Matrix
  • 12.3. Phase Shift Workflow Summary
    • 12.3.1. Workflow Steps
  • 12.4. Known Issues
• 13. Author list
  • 13.1. Get Involved
• 14. APPENDIX I: Barbieri/Van Hove Phase Shift Package - A Brief User Guide
  • 14.1. Acknowledgement notice
  • 14.2. Contact
  • 14.3. Contents
  • 14.4. Overview of the Programs
    • 14.4.1. Step 0: PhSh0.for
    • 14.4.2. Step 1: PhSh1.for
    • 14.4.3. Step 2: PhSh2cav.for, PhSh2wil.for & PhSh2rel.for
    • 14.4.4. Step 3: PhSh3.for
• 15. APPENDIX II: Elastic Electron-Atom Scattering in Solids and Surface Slabs - User Guide
  • 15.1. Acknowledgement notice
  • 15.2. Contact
  • 15.3. Overview
  • 15.4. EEASiSSS calculation
    • 15.4.1. hf.py
    • 15.4.2. eeasisss.py
  • 15.5. EEASiSSS input
    • 15.5.1. Comments on example input file
• 16. License
• 17. APPENDIX I: Barbieri/Van Hove Phase Shift Package - A Brief User Guide
  • 17.1. Acknowledgement notice
  • 17.2. Contact
  • 17.3. Contents
  • 17.4. Overview of the Programs
    • 17.4.1. Step 0: PhSh0.for
    • 17.4.2. Step 1: PhSh1.for
    • 17.4.3. Step 2: PhSh2cav.for, PhSh2wil.for & PhSh2rel.for
    • 17.4.4. Step 3: PhSh3.for

Indices and tables

• Index

• Module Index

• Search Page